3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea

C20H21ClN4O2S2 — CID 40884250

IUPAC3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCc1ccc(/C=N\N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H21ClN4O2S2/c1-13-7-9-14(10-8-13)12-22-24-17(20(2,3)29-19(24)28)25(27)18(26)23-16-6-4-5-15(21)11-16/h4-12,17,27H,1-3H3,(H,23,26)/b22-12-/t17-/m1/s1
InChIKeyDCBHFERBBOPWPG-MTEVNVADSA-N
MW449.00 g/mol
LogP5.34
Rot. Bonds4

About 3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea

3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea (PubChem CID 40884250) has the molecular formula C20H21ClN4O2S2 and a molecular weight of 449.00 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
PubChem CID40884250
Molecular FormulaC20H21ClN4O2S2
Molecular Weight449.00 g/mol
Exact Mass448.08
IUPAC Name3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCc1ccc(/C=N\N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H21ClN4O2S2/c1-13-7-9-14(10-8-13)12-22-24-17(20(2,3)29-19(24)28)25(27)18(26)23-16-6-4-5-15(21)11-16/h4-12,17,27H,1-3H3,(H,23,26)/b22-12-/t17-/m1/s1
InChIKeyDCBHFERBBOPWPG-MTEVNVADSA-N
XLogP5.34
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.00
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The IUPAC name of 3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea (CID 40884250) is 3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea is Cc1ccc(/C=N\N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The InChIKey is DCBHFERBBOPWPG-MTEVNVADSA-N. The full InChI is InChI=1S/C20H21ClN4O2S2/c1-13-7-9-14(10-8-13)12-22-24-17(20(2,3)29-19(24)28)25(27)18(26)23-16-6-4-5-15(21)11-16/h4-12,17,27H,1-3H3,(H,23,26)/b22-12-/t17-/m1/s1.
What are the key properties of 3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea has a molecular weight of 449.00 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea is sourced from PubChem (CID 40884250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).